disodium (2S)-2-amino-4-{[(1R)-1-{[carboxylato(13C2)methyl](15N)carbamoyl}-2-[(5-acetamido-2-hydroxyphenyl)sulfanyl]ethyl]carbamoyl}butanoate

• ChemBase编号: 158949
• 分子式: C18H22N4Na2O8S
• 平均质量: 503.41253857
• 单一同位素质量: 503.09911782
• SMILES: c1cc(cc(c1O)SC[C@@H](C(=O)[15NH][13CH2][13C](=O)[O-])NC(=O)CC[C@H](N)C(=O)[O-])NC(=O)C.[Na+].[Na+]
• Canonical SMILES: O=C(N[C@H](C(=O)[15NH][13CH2][13C](=O)[O-])CSc1cc(ccc1O)NC(=O)C)CC[C@@H](C(=O)[O-])N.[Na+].[Na+]
• InChI: InChI=1S/C18H24N4O8S.2Na/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30;;/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30);;/q;2*+1/p-2/t11-,12-;;/m0../s1/i7+1,16+1,20+1
• InChIKey: PFUAJERIABFVCS-VZZISOKLSA-L

名称和登记号

名称

• IUPAC标准名: disodium (2S)-2-amino-4-{[(1R)-1-{[carboxylato(^1^3C₂)methyl](^1^5N)carbamoyl}-2-[(5-acetamido-2-hydroxyphenyl)sulfanyl]ethyl]carbamoyl}butanoate
• IUPAC传统名: disodium (2S)-2-amino-4-{[(1R)-1-[carboxylato(^1^3C₂)methyl(^1^5N)carbamoyl]-2-[(5-acetamido-2-hydroxyphenyl)sulfanyl]ethyl]carbamoyl}butanoate
• 别名: L-γ-Glutamyl-S-[5-(acetylamino)-2-hydroxyphenyl]-L-cysteinylglycine-13C2,15N Disodium Salt; 3-(Glutathion-S-yl)acetaminophen-13C2,15N Disodium Salt; 3-Glutathionylacetaminophen-13C2,15N Disodium; Acetaminophen-glutathione Adduct-13C2,15N Disodium; Acetaminophen Glutathione-13C2,15N Disodium Salt

登记号

• PubChem SID: 162253084
• PubChem CID: 71312748

理论计算性质

• Acid pKa: 1.7178867
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -6.283451
• LogD (pH = 7.4): -7.529813
• Log P: -4.27999
• 摩尔折射率: 132.2092 cm^3
• 极化性: 42.282196 Å^3
• 极化表面积: 213.81 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - A161224

Labelled Acetaminophen Glutathione, a metabolite of Acetaminophen.

参考文献

• Chen, C. et al.: Xenobiotica, 30, 1019 (2000)
• Ikeda, H. et al.: Biochem. J., 364, 563 (2000)
• Aleksunes, L. et al.: Toxicol. Sci., 83, 44 (2000)
• Elsby, R. et al.: J. Biol. Chem., 278, 22243 (2000)